4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol

C14H14BrNO4 — CID 103952983

IUPAC4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
SMILESCOc1cc(NCc2ccc(O)c(O)c2O)ccc1Br
InChIInChI=1S/C14H14BrNO4/c1-20-12-6-9(3-4-10(12)15)16-7-8-2-5-11(17)14(19)13(8)18/h2-6,16-19H,7H2,1H3
InChIKeyNLOBXJAPQCEGES-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.19
Rot. Bonds4

About 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol

4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol (PubChem CID 103952983) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
PubChem CID103952983
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
SMILESCOc1cc(NCc2ccc(O)c(O)c2O)ccc1Br
InChIInChI=1S/C14H14BrNO4/c1-20-12-6-9(3-4-10(12)15)16-7-8-2-5-11(17)14(19)13(8)18/h2-6,16-19H,7H2,1H3
InChIKeyNLOBXJAPQCEGES-UHFFFAOYSA-N
XLogP3.19
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

4-[(4-methoxy-3-methylanilino)methyl]benzene-1,2,3-triol
CID 103952978
2-[(4-bromo-3-methoxyanilino)methyl]-6-methylpyridin-3-ol
CID 79479389
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
CID 114842580
4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol
CID 103952990
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
CID 82859884
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82857347
3-(4-bromo-3-methoxyanilino)propan-1-ol
CID 80526981
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol (CID 103952983) is 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol is COc1cc(NCc2ccc(O)c(O)c2O)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol?
The InChIKey is NLOBXJAPQCEGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-20-12-6-9(3-4-10(12)15)16-7-8-2-5-11(17)14(19)13(8)18/h2-6,16-19H,7H2,1H3.
What are the key properties of 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol?
4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol has a molecular weight of 340.17 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103952983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).